[gmx-users] Different Results with Different Platforms

[Justin Lemkul]

On 10/4/16 11:12 AM, Kelechi Okoroafor wrote:
> Thank you very much, Justin, for your response.
> It is highly appreciated.
>
> When I built Gromacs on both desktops, I recall doing the regression
> tests, though I do not recall the results of the test, my bad.
>
> Do you mean I should re-run the regression tests?

Yes.

> Or are there other tests I can run?

In the absence of any demonstration that there's actually something wrong with 
the software in the tests, I concur in full with Mark's reply.  You're seeing 
variability in your results.  This is par for the course in MD simulations.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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